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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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Add analysis script variant to integrate and weight protonation/tautomer states #1107

Closed jchodera closed 1 year ago

jchodera commented 2 years ago

We should add a variant of the perses/examples/new-cli/ analysis script that zips up the appropriate protonation/tautomer microstates that have been expanded with state penalties.

ijpulidos commented 1 year ago

We should have the script in examples. Check and close.

ijpulidos commented 1 year ago

Related to https://github.com/choderalab/perses/issues/1136

jchodera commented 1 year ago

We have a an example script here, but #1136 will supercede this with a more integrated analysis tool.